scholarly journals Efficient Estimation of Formation Enthalpies for Closed-Shell Organic Compounds with Local Coupled-Cluster Methods

2018 ◽  
Vol 14 (11) ◽  
pp. 5920-5932 ◽  
Author(s):  
Eugene Paulechka ◽  
Andrei Kazakov
Keyword(s):  
Organic Compounds ◽  
Closed Shell ◽  
Efficient Estimation ◽  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
Formation Enthalpies ◽  
Cluster Methods

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

Active-space coupled-cluster methods

2010 ◽  
Vol 108 (21-23) ◽  
pp. 2987-3015 ◽  
Author(s):  
Piotr Piecuch
Keyword(s):  
Coupled Cluster ◽  
Active Space ◽  
Coupled Cluster Methods ◽  
Cluster Methods

Spin-orbit effects calculated by two-component coupled-cluster methods: test calculations on AuH, Au2, TlH and Tl2

1998 ◽  
Vol 293 (1-2) ◽  
pp. 97-102 ◽  
Author(s):  
Hyo-Sug Lee ◽  
Young-Kyu Han ◽  
Myeong Cheol Kim ◽  
Cheolbeom Bae ◽  
Yoon Sup Lee
Keyword(s):  
Coupled Cluster ◽  
Spin Orbit ◽  
Coupled Cluster Methods ◽  
Two Component ◽  
Cluster Methods

scholarly journals NMR parameters of FNNF as a test for coupled-cluster methods: CCSDT shielding and CC3 spin–spin coupling

2020 ◽  
Vol 22 (37) ◽  
pp. 21350-21359
Author(s):  
Michał Jaszuński ◽  
Stephan P. A. Sauer ◽  
Rasmus Faber ◽  
David J. D. Wilson
Keyword(s):  
Ab Initio ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Coupled Cluster ◽  
Nmr Parameters ◽  
Coupled Cluster Methods ◽  
Quantitative Accuracy ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling ◽  
Cluster Methods

NMR shielding and spin–spin coupling constants of cis and trans isomers of FNNF have been determined to near-quantitative accuracy from ab initio calculations.

scholarly journals POSTER: Utilizing dataflow-based execution for coupled cluster methods

2014 ◽  
Author(s):  
Heike McCraw ◽  
Anthony Danalis ◽  
Thomas Herault ◽  
George Bosilca ◽  
Jack Dongarra ◽  
...  
Keyword(s):  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
Cluster Methods
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